On Thu, Mar 07, 2013, Marko Wehle wrote:
>
> additionally I have to mention, a similar problem exists for tleap
> reading mol2 files, it ignores the flags for bonds and makes a single
> bond out of a double bond for example.
This is not a (real) problem: Amber makes no use of bond orders (which is why
the output mol2 doesn't get them right either.) Be sure that you need to have
the correct bond orders in whatever program you are building the mol2 file
for.
(Nevertheless, we should try to fix the output, at least, since other programs
may expect bond orders to be correct).
...dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Mar 07 2013 - 12:30:04 PST
